(2R,3aS,7aR)-2-(iodomethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran

C9H15IO — CID 101260923

IUPAC(2R,3aS,7aR)-2-(iodomethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran
SMILESIC[C@H]1C[C@@H]2CCCC[C@H]2O1
InChIInChI=1S/C9H15IO/c10-6-8-5-7-3-1-2-4-9(7)11-8/h7-9H,1-6H2/t7-,8+,9+/m0/s1
InChIKeyBEGLGHHJJMBSRC-DJLDLDEBSA-N
MW266.12 g/mol
LogP2.77
Rot. Bonds1

About (2R,3aS,7aR)-2-(iodomethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran

(2R,3aS,7aR)-2-(iodomethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran (PubChem CID 101260923) has the molecular formula C9H15IO and a molecular weight of 266.12 g/mol. Its IUPAC name is (2R,3aS,7aR)-2-(iodomethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran.

Molecular Properties

Compound Name(2R,3aS,7aR)-2-(iodomethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran
PubChem CID101260923
Molecular FormulaC9H15IO
Molecular Weight266.12 g/mol
Exact Mass266.02
IUPAC Name(2R,3aS,7aR)-2-(iodomethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran
SMILESIC[C@H]1C[C@@H]2CCCC[C@H]2O1
InChIInChI=1S/C9H15IO/c10-6-8-5-7-3-1-2-4-9(7)11-8/h7-9H,1-6H2/t7-,8+,9+/m0/s1
InChIKeyBEGLGHHJJMBSRC-DJLDLDEBSA-N
XLogP2.77
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.12
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze (2R,3aS,7aR)-2-(iodomethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran with MolForge

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Related Compounds

2-(iodomethyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan
CID 13487203
(3aR,7aS)-2-(bromomethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran
CID 12857347
(3aS,7aR)-2-(bromomethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran
CID 12857346
3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ylmethanol
CID 130149308
2-[(2S,3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-yl]acetonitrile
CID 138979606
1-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-ylmethyl)cyclopropan-1-amine
CID 130736310
2-(3-chloro-2-methylbutyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran
CID 130719358
2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-ylmethyl methanesulfonate
CID 130639759
(2S,3aS,7aR)-2-(phenylselanylmethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran
CID 101007954
3-(3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ylmethoxyimino)butan-2-one
CID 154784408
(3E)-3-(3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ylmethoxyimino)butan-2-one
CID 167749550
2-(2-ethylcyclohexyl)-5-(iodomethyl)oxolane
CID 130871631

Frequently Asked Questions

What is the IUPAC name of (2R,3aS,7aR)-2-(iodomethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran?
The IUPAC name of (2R,3aS,7aR)-2-(iodomethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran (CID 101260923) is (2R,3aS,7aR)-2-(iodomethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran.
What is the SMILES notation for (2R,3aS,7aR)-2-(iodomethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran?
The canonical SMILES for (2R,3aS,7aR)-2-(iodomethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran is IC[C@H]1C[C@@H]2CCCC[C@H]2O1.
What is the InChIKey of (2R,3aS,7aR)-2-(iodomethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran?
The InChIKey is BEGLGHHJJMBSRC-DJLDLDEBSA-N. The full InChI is InChI=1S/C9H15IO/c10-6-8-5-7-3-1-2-4-9(7)11-8/h7-9H,1-6H2/t7-,8+,9+/m0/s1.
What are the key properties of (2R,3aS,7aR)-2-(iodomethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran?
(2R,3aS,7aR)-2-(iodomethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran has a molecular weight of 266.12 g/mol, XLogP of 2.77, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3aS,7aR)-2-(iodomethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran is sourced from PubChem (CID 101260923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).